2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide

C29H38N6O2 — CID 129058408

About 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide

2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide (PubChem CID 129058408) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
• PubChem CID: 129058408
• Molecular Formula: C29H38N6O2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.31
• IUPAC Name: 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
• SMILES: CCCN(C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2NC(N=NN)C1)C(C)CC
• InChI: InChI=1S/C29H38N6O2/c1-4-14-35(20(3)5-2)29(37)25-17-24-13-12-23(18-26(24)31-27(19-25)32-33-30)21-8-10-22(11-9-21)28(36)34-15-6-7-16-34/h8-13,17-18,20,27,31H,4-7,14-16,19H2,1-3H3,(H2,30,32)
• InChIKey: OELWMTOYMQTUEF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 103.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide (CID 129058408) is 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide is CCCN(C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2NC(N=NN)C1)C(C)CC.

What is the InChIKey of 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?

The InChIKey is OELWMTOYMQTUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-4-14-35(20(3)5-2)29(37)25-17-24-13-12-23(18-26(24)31-27(19-25)32-33-30)21-8-10-22(11-9-21)28(36)34-15-6-7-16-34/h8-13,17-18,20,27,31H,4-7,14-16,19H2,1-3H3,(H2,30,32).

What are the key properties of 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?

2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 129058408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).